N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine

C13H18F3NOS — CID 83985564

IUPACN-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCOC1CCCc2sc(CNCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3NOS/c1-2-18-11-4-3-5-12-10(11)6-9(19-12)7-17-8-13(14,15)16/h6,11,17H,2-5,7-8H2,1H3
InChIKeyJJXBRHCPCNHGKG-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.81
Rot. Bonds5

About N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine

N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 83985564) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID83985564
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC NameN-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCCOC1CCCc2sc(CNCC(F)(F)F)cc21
InChIInChI=1S/C13H18F3NOS/c1-2-18-11-4-3-5-12-10(11)6-9(19-12)7-17-8-13(14,15)16/h6,11,17H,2-5,7-8H2,1H3
InChIKeyJJXBRHCPCNHGKG-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine with MolForge

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Related Compounds

N-methyl-1-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 68334692
4,5,6,7-Tetrahydrothieno[3,2-c]pyridin-2-ylmethyl 2,2,2-trifluoroacetate
CID 122444725
ethane;N-methyl-1-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 142603267
N-[[5-(methoxymethyl)thiophen-2-yl]methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 53273668
N-[[5-(methoxymethyl)thiophen-2-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 53273669
1-(4-fluorophenyl)-N-[[5-(methoxymethyl)thiophen-2-yl]methyl]methanamine
CID 53273761
2-(4-fluorophenyl)-N-[[5-(methoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 53273770
2-(2-fluorophenyl)-N-[[5-(methoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 53273784
1-(2-fluorophenyl)-N-[[5-(methoxymethyl)thiophen-2-yl]methyl]methanamine
CID 53273807
2-(3-fluorophenyl)-N-[[5-(methoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 53273808
N-[[5-(methoxymethyl)thiophen-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 53273850
1-[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 55072854

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine (CID 83985564) is N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine is CCOC1CCCc2sc(CNCC(F)(F)F)cc21.
What is the InChIKey of N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is JJXBRHCPCNHGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-2-18-11-4-3-5-12-10(11)6-9(19-12)7-17-8-13(14,15)16/h6,11,17H,2-5,7-8H2,1H3.
What are the key properties of N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 293.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 83985564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).